CID 501082

62382-00-7

Structural Information

Molecular Formula
C18H23NO3S
SMILES
CC(C)C1=CC(=C(C=C1)C(C)C)CS(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C18H23NO3S/c1-13(2)15-8-9-17(14(3)4)16(11-15)12-23(21,22)18-7-5-6-10-19(18)20/h5-11,13-14H,12H2,1-4H3
InChIKey
OKJFPDSOGIGEKF-UHFFFAOYSA-N
Compound name
2-[[2,5-di(propan-2-yl)phenyl]methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

333.13986 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.14714 176.6
[M+Na]+ 356.12908 183.1
[M-H]- 332.13258 180.9
[M+NH4]+ 351.17368 188.5
[M+K]+ 372.10302 173.7
[M+H-H2O]+ 316.13712 173.4
[M+HCOO]- 378.13806 189.5
[M+CH3COO]- 392.15371 200.1
[M+Na-2H]- 354.11453 178.4
[M]+ 333.13931 177.6
[M]- 333.14041 177.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe